SCHEMBL7282020

SCHEMBL7282020

O=C(CN1CCNCC1)Nc1ccc(C(F)(F)F)cc1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 1/20 0.58
CA2 P00918 1/20 0.58
CA7 P43166 1/20 0.58
ALDH1A1 P00352 4/20 0.54
KDM4E B2RXH2 3/20 0.54
THRB P10828 1/20 0.54
CACNA1G O43497 1/20 0.53
CACNA1B Q00975 1/20 0.53
KCNH2 Q12809 1/20 0.53
POLB P06746 2/20 0.52
SMN1; SMN2 Q16637 1/20 0.51
MCHR1 Q99705 1/20 0.51
ATM Q13315 2/20 0.50
MAPT P10636 2/20 0.49
LMNA P02545 1/20 0.49
KMT2A Q03164 3/20 0.49
MEN1 O00255 2/20 0.49
HTT P42858 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
L3MBTL1 Q9Y468 1/20 0.49

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL1441236 0.86 LMNA (0.52) ALDH1A1KDM4EPOLBSMN1; SMN2MAPT
SCHEMBL5751507 0.84 ALDH1A1 (0.75) ALDH1A1KDM4ETHRBSMN1; SMN2ATM
SCHEMBL7441384 0.83 CA1 (0.58) CA1CA2CA7ALDH1A1KDM4E
SCHEMBL7278718 0.82 ALDH1A1 (0.62) CA1CA2CA7ALDH1A1KDM4E
SCHEMBL1442784 0.82 ALDH1A1 (0.52) ALDH1A1KDM4ETHRBPOLBSMN1; SMN2
SCHEMBL7282287 0.81 NPC1 (0.58) ALDH1A1KDM4ETHRBPOLBSMN1; SMN2
SCHEMBL7278994 0.81 SMN1; SMN2 (0.73) CA1CA2CA7ALDH1A1KDM4E
SCHEMBL793647 0.81 ALDH1A1 (0.68) ALDH1A1KDM4ETHRBPOLBSMN1; SMN2
SCHEMBL7289200 0.81 MAPT (0.57) ALDH1A1KDM4ETHRBPOLBSMN1; SMN2
SCHEMBL13070701 0.80 ALDH1A1 (0.60) CA1CA2CA7ALDH1A1KDM4E

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4567264-A ADRENERGIC BLOCKING AGENTS SYNTEX (U.S.A.) INC. (US) 1986-01-28 US disclosed
US-4558129-A Benzodioxanyl-hydroxyethylene-piperazinyl acetanilides which effect calcium entry and β-blockade SYNTEX (U.S.A.) INC. (US) 1985-12-10 US disclosed
EP-0126449-A1 Cardioselective aryloxy- and arylthio-hydroxypropyl piperazinyl acetanilides wich affect calcium entry SYNTEX (U.S.A.) INC. (US) 1984-11-28 EP disclosed